[(3S,12R,14R)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate
PubChem CID: 5320481
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,12R,14R)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSSZPOBBUXFMAA-ZYUAQAFDSA-N |
| Fcsp3 | 0.6333333333333333 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(3S,12R,14R)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.269986600000001 |
| Inchi | InChI=1S/C30H40O7/c1-19(31)28(34)15-16-30(36)27(28,3)24(37-25(33)10-9-20-7-5-4-6-8-20)18-23-26(2)13-12-22(32)17-21(26)11-14-29(23,30)35/h4-11,19,22-24,31-32,34-36H,12-18H2,1-3H3/b10-9-/t19?,22-,23?,24+,26?,27?,28?,29?,30+/m0/s1 |
| Smiles | CC(C1(CC[C@]2(C1([C@@H](CC3C2(CC=C4C3(CC[C@@H](C4)O)C)O)OC(=O)/C=C\C5=CC=CC=C5)C)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients